1-phenyl(1,2-13C2)ethan-1-ol

• ChemBase ID: 150779
• Molecular Formular: C8H10O
• Molecular Mass: 124.14970968
• Monoisotopic Mass: 124.07987462
• SMILES: [13CH3][13CH](c1ccccc1)O
• Canonical SMILES: [13CH3][13CH](c1ccccc1)O
• InChI: InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/i1+1,7+1
• InChIKey: WAPNOHKVXSQRPX-SPBYTNOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl(1,2-^1^3C₂)ethan-1-ol
• IUPAC Traditional name: 1-phenyl(1,2-^1^3C₂)ethanol
• Synonyms: sec-Phenethyl-α,β-13C2 alcohol; 1-Phenylethanol-1,2-13C2; 仲苯乙醇-α,β-13C2; 1-苯乙醇-1,2-13C2

Database IDs

• CAS Number: 285138-87-6
• MDL Number: MFCD00084044
• PubChem SID: 162244939; 24872652
• PubChem CID: 16213512

CALCULATED PROPERTIES

• Acid pKa: 14.807494
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6224711
• LogD (pH = 7.4): 1.6224711
• Log P: 1.6224711
• Molar Refractivity: 37.2927 cm^3
• Polarizability: 14.639806 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 19-20 °C(lit.)
• Boiling Point: 204 °C/745 mmHg(lit.)
• Flash Point: 185 °F; 85 °C
• Density: 1.030 g/mL at 25 °C
• Refractive Index: n20/D 1.532(lit.)
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 1
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-28-36/37/39-45
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 124.14 by atom % calculation
• Linear Formula: C6H513CH(OH)13CH3

DETAILS

Sigma Aldrich - 491292

Packaging
250 mg in ampule
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.